CID 3050216

Ahr 479

Structural Information

Molecular Formula
C25H32NO3
SMILES
C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)CC4=CC=CC=C4
InChI
InChI=1S/C25H32NO3/c1-26(18-20-10-4-2-5-11-20)17-16-23(19-26)29-24(27)25(28,22-14-8-9-15-22)21-12-6-3-7-13-21/h2-7,10-13,22-23,28H,8-9,14-19H2,1H3/q+1
InChIKey
ZREPIWFXZOCLRU-UHFFFAOYSA-N
Compound name
(1-benzyl-1-methylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.23822 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.24550 200.7
[M+Na]+ 417.22744 201.7
[M-H]- 393.23094 209.7
[M+NH4]+ 412.27204 213.7
[M+K]+ 433.20138 191.4
[M+H-H2O]+ 377.23548 194.3
[M+HCOO]- 439.23642 214.6
[M+CH3COO]- 453.25207 207.7
[M+Na-2H]- 415.21289 200.4
[M]+ 394.23767 194.2
[M]- 394.23877 194.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.